Hi,
I cut a bulk nickel for about 800 atoms, by using PBC along x, y and z direction and EAM potential. Then I optimized the crystalline by using minimize command, and calculated pxx, pyy, pzz. Naturally, a crystalline should have no internal stress. The expected value of pxx, pyy and pzz should approximate to 0. However, the pxx, pyy and pzz I obtained is around -3058.5585 bar.
I wander what is the real meaning of pxx, pyy, pzz. Does they mean the stress of the corresponding direction (x, y and z)?
Thanks a lot!